2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine

C13H12N3O+ — CID 100817982

IUPAC2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
SMILESC[n+]1cccc(-c2nc3cc(N)ccc3o2)c1
InChIInChI=1S/C13H12N3O/c1-16-6-2-3-9(8-16)13-15-11-7-10(14)4-5-12(11)17-13/h2-8H,14H2,1H3/q+1
InChIKeyDOTJMUXQYJURFW-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.90
Rot. Bonds1

About 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine

2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine (PubChem CID 100817982) has the molecular formula C13H12N3O+ and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
PubChem CID100817982
Molecular FormulaC13H12N3O+
Molecular Weight226.26 g/mol
Exact Mass226.10
IUPAC Name2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
SMILESC[n+]1cccc(-c2nc3cc(N)ccc3o2)c1
InChIInChI=1S/C13H12N3O/c1-16-6-2-3-9(8-16)13-15-11-7-10(14)4-5-12(11)17-13/h2-8H,14H2,1H3/q+1
InChIKeyDOTJMUXQYJURFW-UHFFFAOYSA-N
XLogP1.90
TPSA55.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-6-amine
CID 100817959
2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552513
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552511
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide
CID 102552383
5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide
CID 102552415
2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 91684318

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine (CID 100817982) is 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine is C[n+]1cccc(-c2nc3cc(N)ccc3o2)c1.
What is the InChIKey of 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine?
The InChIKey is DOTJMUXQYJURFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3O/c1-16-6-2-3-9(8-16)13-15-11-7-10(14)4-5-12(11)17-13/h2-8H,14H2,1H3/q+1.
What are the key properties of 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine?
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine has a molecular weight of 226.26 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 100817982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).